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. Author manuscript; available in PMC: 2011 Mar 1.
Published in final edited form as: J Mol Recognit. 2010 Mar-Apr;23(2):153–172. doi: 10.1002/jmr.973

Table 1.

HSMC results for the entropy per bond of N-bond SAWs on a square lattice obtained in White and Meirovitch, 2005a

nf SA / kB σ A SB / KB SGBkB SM / kB SGMkB SD / kB n
N = 99 SSCAN = 0.987726 (5)
500 0.99294 (2) 0.01030 (3) 0.9826 (1) 0.98243 (6) 0.98775 (5) 0.98769 (4) 0.98773 (5) 250000
5000 0.98826 (2) 0.00324 (3) 0.98722 (5) 0.98722 (3) 0.98774 (3) 0.98774 (2) 0.98774 (3) 25000
50000 0.98777 (2) 0.00101 (3) 0.98767 (4) 0.98767 (2) 0.98772 (2) 0.98772 (2) 0.98772 (3) 2500
S HS 0.98994 (1) 0.00507 (1) 0.9856 (2) 0.9874 (1) 0.9878 (1) 0.9887 (1) 0.98817 (5) 250000
S TI 0.987727 (3) 0.987727 (3) 0.987727 (3) 0.987727 (3) 0.987727 (3) 0.987727 (3)
S series 0.987730 (3) 0.987730 (3) 0.987730 (3) 0.987730 (3) 0.987730 (3) 0.987730 (3)
N = 399 SSCAN = 0.97567 (4)
500 0.98138 (6) 0.00540 (5) 0.9710 (5) 0.9697 (2) 0.9762 (3) 0.9756 (1) 0.9759 (3) 9500
5000 0.97625 (4) 0.00170 (5) 0.9751 (1) 0.97509 (8) 0.97567 (5) 0.97567 (5) 0.97567 (5) 2000
50000 0.97568 (4) 0.00053 (5) 0.97557 (7) 0.97557 (5) 0.97563 (4) 0.97563 (4) 0.97563 (5) 225
S HS 0.98141 (5) 0.00335 (5) 0.9743 (5) 0.9769 (3) 0.9779 (3) 0.9792 (2) 0.9782 (2) 5500
S TI 0.975655 (8) 0.975655 (8) 0.975655 (8) 0.975655 (8) 0.975655 (8) 0.975655 (8)
S series 0.975652(1) 0.975652 (1) 0.975652 (1) 0.975652 (1) 0.975652 (1) 0.975652 (1)
a

For SAWs, F/kBT = −S/kB (equation (8)), therefore, an upper bound for F becomes a lower bound for S and vise versa. The results were obtained from n reconstructions of a straight chain. SA (equations (15) and (21)) is an upper bound, and σA is its fluctuation (equations (17) and (23)). SB (equations (25) and (26)) and its Gaussian approximation, SGB (equation (30)) are lower bounds, and their averages with SA are denoted SM (equation (27)) and SGM (equation (30)), respectively. SD (equation (33)) is an exact entropy functional. nf is related to the number of MC steps per bond. The results for STI were obtained by thermodynamic integration, and those for Sscan (equation (13)) by the scanning method (f=5) in Meirovitch, 1985a. The results for Sseries were obtained by a series expansion formula (equation (20) of White and Meirovitch, 2005), and those for SHS (equations (15) and (16)) by the HS method (f=8). The statistical error is defined by parentheses: 1.00(3) = 1.00 ± 0.03.